# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 11:33:26 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 2,6-dibromo-4-phenoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Br)cc(Oc2ccccc2)cc1Br
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 LJ4  LJ4  2,6-dibromo-4-phenoxyphenol  ligand  24  16  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LJ4
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 LJ4  CAI   C   CR16  0  -0.314   0.7430   0.2234  -0.1388
 LJ4  CAL   C   CR6   0  -0.222  -0.3782   1.0423  -0.0921
 LJ4  BRAB  BR  BR    0  -0.009  -0.1211   2.9117  -0.1068
 LJ4  CAP   C   CR6   0   0.433  -1.6750   0.5356  -0.0326
 LJ4  OAA   O   OH1   0  -0.596  -2.7941   1.2644   0.0185
 LJ4  CAM   C   CR6   0  -0.206  -1.7976  -0.8580  -0.0230
 LJ4  BRAC  BR  BR    0  -0.005  -3.5207  -1.6044   0.0595
 LJ4  CAJ   C   CR16  0  -0.299  -0.7019  -1.6964  -0.0671
 LJ4  CAO   C   CR6   0   0.366   0.5759  -1.1517  -0.1239
 LJ4  OAK   O   O2    0  -0.513   1.6032  -2.0404  -0.1726
 LJ4  CAN   C   CR6   0   0.291   2.8943  -1.5730  -0.0883
 LJ4  CAG   C   CR16  0  -0.296   3.4495  -1.3182   1.1570
 LJ4  CAE   C   CR16  0  -0.253   4.7669  -0.8882   1.2340
 LJ4  CAD   C   CR16  0  -0.254   5.5169  -0.7132   0.0778
 LJ4  CAF   C   CR16  0  -0.254   4.9467  -0.9723  -1.1614
 LJ4  CAH   C   CR16  0  -0.302   3.6284  -1.4002  -1.2513
 LJ4  HAI   H   HCR6  0   0.306   1.7286   0.6659  -0.1872
 LJ4  HOAA  H   HOH1  0   0.482  -2.6151   2.2133   0.0103
 LJ4  HAJ   H   HCR6  0   0.299  -0.8258  -2.7713  -0.0598
 LJ4  HAG   H   HCR6  0   0.277   2.8621  -1.4613   2.0554
 LJ4  HAE   H   HCR6  0   0.266   5.2068  -0.6908   2.2026
 LJ4  HAD   H   HCR6  0   0.262   6.5440  -0.3794   0.1435
 LJ4  HAF   H   HCR6  0   0.266   5.5268  -0.8402  -2.0651
 LJ4  HAH   H   HCR6  0   0.275   3.1781  -1.6058  -2.2140

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 LJ4  CAI  CAL   aromatic  1.389  0.020  1.389
 LJ4  CAI  CAO   aromatic  1.385  0.020  1.385
 LJ4  CAL  BRAB  single    1.887  0.020  1.887
 LJ4  CAL  CAP   aromatic  1.393  0.020  1.393
 LJ4  CAP  OAA   single    1.336  0.020  1.336
 LJ4  CAP  CAM   aromatic  1.399  0.020  1.399
 LJ4  CAM  BRAC  single    1.880  0.020  1.880
 LJ4  CAM  CAJ   aromatic  1.380  0.020  1.380
 LJ4  CAJ  CAO   aromatic  1.390  0.020  1.390
 LJ4  CAO  OAK   single    1.359  0.020  1.359
 LJ4  OAK  CAN   single    1.376  0.020  1.376
 LJ4  CAN  CAG   aromatic  1.387  0.020  1.387
 LJ4  CAN  CAH   aromatic  1.386  0.020  1.386
 LJ4  CAG  CAE   aromatic  1.388  0.020  1.388
 LJ4  CAE  CAD   aromatic  1.389  0.020  1.389
 LJ4  CAD  CAF   aromatic  1.388  0.020  1.388
 LJ4  CAF  CAH   aromatic  1.389  0.020  1.389
 LJ4  CAI  HAI   single    0.930  0.020  1.080
 LJ4  OAA  HOAA  single    0.850  0.020  0.980
 LJ4  CAJ  HAJ   single    0.930  0.020  1.080
 LJ4  CAG  HAG   single    0.930  0.020  1.080
 LJ4  CAE  HAE   single    0.930  0.020  1.080
 LJ4  CAD  HAD   single    0.930  0.020  1.080
 LJ4  CAF  HAF   single    0.930  0.020  1.080
 LJ4  CAH  HAH   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 LJ4  HAI   CAI  CAO   121.10  3.000
 LJ4  HAI   CAI  CAL   119.73  3.000
 LJ4  CAO   CAI  CAL   119.17  3.000
 LJ4  CAP   CAL  BRAB  119.17  3.000
 LJ4  CAP   CAL  CAI   122.56  3.000
 LJ4  BRAB  CAL  CAI   118.27  3.000
 LJ4  CAM   CAP  OAA   118.00  3.000
 LJ4  CAM   CAP  CAL   116.36  3.000
 LJ4  OAA   CAP  CAL   125.63  3.000
 LJ4  HOAA  OAA  CAP   112.35  3.000
 LJ4  CAJ   CAM  BRAC  119.20  3.000
 LJ4  CAJ   CAM  CAP   122.36  3.000
 LJ4  BRAC  CAM  CAP   118.44  3.000
 LJ4  HAJ   CAJ  CAO   119.66  3.000
 LJ4  HAJ   CAJ  CAM   120.81  3.000
 LJ4  CAO   CAJ  CAM   119.53  3.000
 LJ4  OAK   CAO  CAJ   116.10  3.000
 LJ4  OAK   CAO  CAI   123.88  3.000
 LJ4  CAJ   CAO  CAI   120.02  3.000
 LJ4  CAN   OAK  CAO   119.01  3.000
 LJ4  CAH   CAN  CAG   121.22  3.000
 LJ4  CAH   CAN  OAK   119.21  3.000
 LJ4  CAG   CAN  OAK   119.55  3.000
 LJ4  HAG   CAG  CAE   120.65  3.000
 LJ4  HAG   CAG  CAN   120.23  3.000
 LJ4  CAE   CAG  CAN   119.12  3.000
 LJ4  HAE   CAE  CAD   120.18  3.000
 LJ4  HAE   CAE  CAG   119.47  3.000
 LJ4  CAD   CAE  CAG   120.35  3.000
 LJ4  HAD   CAD  CAF   120.10  3.000
 LJ4  HAD   CAD  CAE   120.06  3.000
 LJ4  CAF   CAD  CAE   119.84  3.000
 LJ4  HAF   CAF  CAH   119.50  3.000
 LJ4  HAF   CAF  CAD   120.17  3.000
 LJ4  CAH   CAF  CAD   120.33  3.000
 LJ4  HAH   CAH  CAF   120.72  3.000
 LJ4  HAH   CAH  CAN   120.14  3.000
 LJ4  CAF   CAH  CAN   119.13  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 LJ4  CONST_01  CAM   CAP  CAL  CAI     0.00   0.0  0
 LJ4  CONST_02  CAM   CAJ  CAO  CAI     0.00   0.0  0
 LJ4  CONST_03  CAJ   CAO  CAI  CAL     0.00   0.0  0
 LJ4  CONST_04  CAJ   CAM  CAP  CAL     0.00   0.0  0
 LJ4  CONST_05  CAO   CAI  CAL  CAP     0.00   0.0  0
 LJ4  CONST_06  CAO   CAJ  CAM  CAP     0.00   0.0  0
 LJ4  CONST_07  CAD   CAE  CAG  CAN     0.00   0.0  0
 LJ4  CONST_08  CAD   CAF  CAH  CAN     0.00   0.0  0
 LJ4  CONST_09  CAF   CAH  CAN  CAG     0.00   0.0  0
 LJ4  CONST_10  CAF   CAD  CAE  CAG     0.00   0.0  0
 LJ4  CONST_11  CAH   CAN  CAG  CAE     0.00   0.0  0
 LJ4  CONST_12  CAH   CAF  CAD  CAE     0.00   0.0  0
 LJ4  CONST_13  OAA   CAP  CAL  CAI   180.00   0.0  0
 LJ4  CONST_14  OAK   CAO  CAI  CAL   180.00   0.0  0
 LJ4  CONST_15  BRAC  CAM  CAP  CAL   180.00   0.0  0
 LJ4  CONST_16  CAO   CAI  CAL  BRAB  180.00   0.0  0
 LJ4  CONST_17  CAM   CAP  CAL  BRAB  180.00   0.0  0
 LJ4  CONST_18  CAJ   CAM  CAP  OAA   180.00   0.0  0
 LJ4  CONST_19  OAK   CAO  CAJ  CAM   180.00   0.0  0
 LJ4  CONST_20  CAO   CAJ  CAM  BRAC  180.00   0.0  0
 LJ4  CONST_21  CAE   CAG  CAN  OAK   180.00   0.0  0
 LJ4  CONST_22  CAF   CAH  CAN  OAK   180.00   0.0  0
 LJ4  CONST_23  HAJ   CAJ  CAO  CAI   180.00   0.0  0
 LJ4  CONST_24  HAI   CAI  CAL  CAP   180.00   0.0  0
 LJ4  CONST_25  HAE   CAE  CAG  CAN   180.00   0.0  0
 LJ4  CONST_26  HAF   CAF  CAH  CAN   180.00   0.0  0
 LJ4  CONST_27  HAH   CAH  CAN  CAG   180.00   0.0  0
 LJ4  CONST_28  HAD   CAD  CAE  CAG   180.00   0.0  0
 LJ4  CONST_29  HAG   CAG  CAE  CAD   180.00   0.0  0
 LJ4  Var_01    CAG   CAN  OAK  CAO    83.29  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 LJ4  plan-1  CAI   0.020
 LJ4  plan-1  CAL   0.020
 LJ4  plan-1  BRAB  0.020
 LJ4  plan-1  CAP   0.020
 LJ4  plan-1  OAA   0.020
 LJ4  plan-1  CAM   0.020
 LJ4  plan-1  BRAC  0.020
 LJ4  plan-1  CAJ   0.020
 LJ4  plan-1  CAO   0.020
 LJ4  plan-1  OAK   0.020
 LJ4  plan-1  HAI   0.020
 LJ4  plan-1  HAJ   0.020
 LJ4  plan-2  OAK   0.020
 LJ4  plan-2  CAN   0.020
 LJ4  plan-2  CAG   0.020
 LJ4  plan-2  CAE   0.020
 LJ4  plan-2  CAD   0.020
 LJ4  plan-2  CAF   0.020
 LJ4  plan-2  CAH   0.020
 LJ4  plan-2  HAG   0.020
 LJ4  plan-2  HAE   0.020
 LJ4  plan-2  HAD   0.020
 LJ4  plan-2  HAF   0.020
 LJ4  plan-2  HAH   0.020

